1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid

C12H21NO3 — CID 43529270

IUPAC1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESCCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H21NO3/c1-2-8-13-10(14)9-12(11(15)16)6-4-3-5-7-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyKLOMKWGJFBGQQR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.94
Rot. Bonds5

About 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 43529270) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
PubChem CID43529270
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
SMILESCCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H21NO3/c1-2-8-13-10(14)9-12(11(15)16)6-4-3-5-7-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyKLOMKWGJFBGQQR-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-(2-acetamidoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402208
1-[2-[2-[ethyl(methyl)amino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62642132
1-[2-[2-[ethyl(methyl)amino]ethylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 62641943
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-[2-(3-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529686
1-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43546068
1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867554
1-[2-(6-hydroxyhexylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107846493
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid (CID 43529270) is 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid is CCCNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is KLOMKWGJFBGQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-8-13-10(14)9-12(11(15)16)6-4-3-5-7-12/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43529270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).